3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate

C14H23N2O6P — CID 156628846

IUPAC3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate
SMILESCC(OC(=O)N(C)c1ncccc1COP(=O)(O)O)C(C)(C)C
InChIInChI=1S/C14H23N2O6P/c1-10(14(2,3)4)22-13(17)16(5)12-11(7-6-8-15-12)9-21-23(18,19)20/h6-8,10H,9H2,1-5H3,(H2,18,19,20)
InChIKeyCRDBWANRNJTWOB-UHFFFAOYSA-N
MW346.32 g/mol
LogP2.70
Rot. Bonds5

About 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate

3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate (PubChem CID 156628846) has the molecular formula C14H23N2O6P and a molecular weight of 346.32 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate
PubChem CID156628846
Molecular FormulaC14H23N2O6P
Molecular Weight346.32 g/mol
Exact Mass346.13
IUPAC Name3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate
SMILESCC(OC(=O)N(C)c1ncccc1COP(=O)(O)O)C(C)(C)C
InChIInChI=1S/C14H23N2O6P/c1-10(14(2,3)4)22-13(17)16(5)12-11(7-6-8-15-12)9-21-23(18,19)20/h6-8,10H,9H2,1-5H3,(H2,18,19,20)
InChIKeyCRDBWANRNJTWOB-UHFFFAOYSA-N
XLogP2.70
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate?
The IUPAC name of 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate (CID 156628846) is 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate?
The canonical SMILES for 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate is CC(OC(=O)N(C)c1ncccc1COP(=O)(O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate?
The InChIKey is CRDBWANRNJTWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2O6P/c1-10(14(2,3)4)22-13(17)16(5)12-11(7-6-8-15-12)9-21-23(18,19)20/h6-8,10H,9H2,1-5H3,(H2,18,19,20).
What are the key properties of 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate?
3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate has a molecular weight of 346.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl N-methyl-N-[3-(phosphonooxymethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 156628846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).